Electronic structure of ScRu, ScRh, ScPd, and ScAg

Abstract

A modified LMTO method is used for self-consistent local density functional calculations of the electronic structure of ScRu, ScRh, ScPd and ScAg, which form ordered compounds in the (cubic) CsCl structure. Energy bands, local partial and total densities of states are presented and compared with experimental results. The lattice constants, heat of formation and the bulk modulus are computed for ScRu, ScRh, ScPd, ScAg as well as ScMo. The bulk modulus is decomposed into angular momentum contributions and the different roles played by s and p electrons on the one hand and d electrons on the other are elucidated.